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Information card for entry 2108267
Preview
| Coordinates | 2108267.cif |
|---|---|
| Structure factors | 2108267.hkl |
| Original paper (by DOI) | HTML |
| Formula | C13 H14 Cl N |
|---|---|
| Calculated formula | C13 H14 Cl N |
| SMILES | Clc1ccc2[nH]c3c(c2c1)CCCCC3 |
| Title of publication | Similarities and differences in the crystal packing of halogen-substituted indole derivatives |
| Authors of publication | Shukla, Rahul; Singh, Paramveer; Panini, Piyush; Chopra, Deepak |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 4 |
| a | 9.8035 ± 0.0005 Å |
| b | 22.7092 ± 0.0012 Å |
| c | 9.9786 ± 0.0006 Å |
| α | 90° |
| β | 101.405 ± 0.002° |
| γ | 90° |
| Cell volume | 2177.7 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0574 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.0898 |
| Weighted residual factors for all reflections included in the refinement | 0.0965 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218075 (current) | 2019-09-07 | cif/2: Fixing some Z values and formulae |
2108267.cif 2108267.hkl |
| 209231 | 2018-07-24 | cif/ hkl/ Adding structures of 2108261, 2108262, 2108263, 2108264, 2108265, 2108266, 2108267, 2108268, 2108269, 2108270, 2108271, 2108272, 2108273, 2108274, 2108275, 2108276, 2108277, 2108278 via cif-deposit CGI script. |
2108267.cif 2108267.hkl |
All data in the COD and the database itself are dedicated to the
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CC0
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.
Users of the data should acknowledge the original authors of the
structural data.